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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULLultrafine/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0224945     -130.3920097     0.3695152     0.0000000 130.3920097
cm-1   2866.6     2921.7     -55.1      
eV -3538.092 0.355 -3537.737 -3548.147 0.362 -3547.785 10.055 -0.007 10.048 0.000 3548.147
A scaling factor of 0.9623 was used for the vibrational zero-point energy (VZPE).